GD150742

Name:

4-[(4-amino-5-methoxy-4,6-dimethyloxan-2-yl)oxy]-6-(6-{[2-({6-[7'-(2,4-dihydroxy-6-methylbenzoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl}oxy)-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy)-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

Formula:

C72H99O36NCl2

Smiles:

COCC1OC(OC2OCC3OC4(OCC(OC(=O)c5c(C)cc(O)cc5O)C5OCOC54)OC3C2O)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2OC(C)C3OC4(CC(O)C(OC5CC(OC6CC(C)(N)C(OC)C(C)O6)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3(C)C2O)C1O

Aglycone:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COC1C(C)OC(O)CC1(C)N.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O.Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12

Sugarmoiety:

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O

Other Identifiers

• CNP0196218

AD01374

Formula: C13H22O8

Smiles:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2

HBA:	8	RingCount:	3
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.56	Num_rotatable_bonds:	0
MolWt:	306.31	Num_heavy_atoms:	21
TPSA:	117.84	NumAromaticRings:	0

AD01376

Formula: C19H22O12

Smiles:

Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12

HBA:	12	RingCount:	5
HBD:	4	FractionCSP3:	0.63
AlogP:	-1.15	Num_rotatable_bonds:	2
MolWt:	442.37	Num_heavy_atoms:	31
TPSA:	162.6	NumAromaticRings:	1

AD01435

Formula: C11H8O4Cl2

Smiles:

COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	2.71	Num_rotatable_bonds:	2
MolWt:	251.06	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	1

AD17853

Formula: C8H17O3N

Smiles:

COC1C(C)OC(O)CC1(C)N

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.15	Num_rotatable_bonds:	1
MolWt:	175.23	Num_heavy_atoms:	12
TPSA:	64.71	NumAromaticRings:	0